1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one

C34H36N2O5S2 — CID 59545197

About 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one (PubChem CID 59545197) has the molecular formula C34H36N2O5S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one
• PubChem CID: 59545197
• Molecular Formula: C34H36N2O5S2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.21
• IUPAC Name: 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCSSc2ccccn2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H36N2O5S2/c1-39-30-15-11-26(12-16-30)34(25-8-4-3-5-9-25,27-13-17-31(40-2)18-14-27)41-24-28-22-29(37)23-36(28)33(38)19-21-42-43-32-10-6-7-20-35-32/h3-18,20,28-29,37H,19,21-24H2,1-2H3/t28-,29+/m0/s1
• InChIKey: ZAGZZDSSNVQDMH-URLMMPGGSA-N
• XLogP: 6.20
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one?

The IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one (CID 59545197) is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one.

What is the SMILES notation for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one?

The canonical SMILES for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCSSc2ccccn2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one?

The InChIKey is ZAGZZDSSNVQDMH-URLMMPGGSA-N. The full InChI is InChI=1S/C34H36N2O5S2/c1-39-30-15-11-26(12-16-30)34(25-8-4-3-5-9-25,27-13-17-31(40-2)18-14-27)41-24-28-22-29(37)23-36(28)33(38)19-21-42-43-32-10-6-7-20-35-32/h3-18,20,28-29,37H,19,21-24H2,1-2H3/t28-,29+/m0/s1.

What are the key properties of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one?

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one has a molecular weight of 616.81 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-(pyridin-2-yldisulfanyl)propan-1-one is sourced from PubChem (CID 59545197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).